http://www.cnr.it/ontology/cnr/individuo/prodotto/ID48400
Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory (Articolo in rivista)
- Type
- Label
- Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory (Articolo in rivista) (literal)
- Anno
- 2008-01-01T00:00:00+01:00 (literal)
- Alternative label
Belpassi, L.; Tarantelli, F.; Sgamellotti, A.; Quiney, H.M. (2008)
Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory
in THE JOURNAL OF CHEMICAL PHYSICS
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Belpassi, L.; Tarantelli, F.; Sgamellotti, A.; Quiney, H.M. (literal)
- Pagina inizio
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
- DOI: 10.1063/1.2868770 (literal)
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- CNR; Universita' Di Perugia; Uneversity of Melbourne (literal)
- Titolo
- Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory (literal)
- Abstract
- We present recent developments in the implementation of the density
fitting approach for the Coulomb interaction within the four-component
formulation of relativistic density functional theory [Belpassi et al.,
J. Chem. Phys. 124, 124104 (2006)]. In particular, we make use of the
Poisson equation to generate suitable auxiliary basis sets and simplify
the electron repulsion integrals [Manby and Knowles, Phys. Rev. Lett.
87, 163001 (2001)]. We propose a particularly simple and efficient
method for the generation of accurate Poisson auxiliary basis sets,
based on already available standard Coulomb fitting sets. Just as is
found in the nonrelativistic case, we show that the number of standard
auxiliary fitting functions that need to be added to the
Poisson-generated functions in order to achieve a fitting accuracy
equal or, in some cases, better than that of the standard procedure is
remarkably small. The efficiency of the present implementation is
demonstrated in a detailed study of the spectroscopic properties and
energetics of several gold containing systems, including the Au dimer
and the CsAu molecule. The extraction reaction of a H2O molecule from a
Au(H2O)(9)(+) cluster is also calculated as an example of mixed
heavy-light-atom molecular systems. The scaling behavior of the
algorithm implemented is illustrated for some closed shell gold
clusters up to Au-5(+). The increased sparsity of the Coulomb matrices
involved in the Poisson fitting is identified, as are potential
computational applications and the use of the Poisson fitting for the
relativistic exchange-correlation problem. (c) 2008 American Institute
of Physics. (literal)
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